| Canonical Smiles | CC1=CC(=CC(=C1)C(=O)CCC2=CC=C(C=C2)F)C |
|---|---|
| IUPAC Name | 1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)propan-1-one |
| InChIKey | WIKVQROEDJKGAI-UHFFFAOYSA-N |
| INCHI | 1S/C17H17FO/c1-12-9-13(2)11-15(10-12)17(19)8-5-14-3-6-16(18)7-4-14/h3-4,6-7,9-11H,5,8H2,1-2H3 |
| Isomeric SMILES | CC1=CC(=CC(=C1)C(=O)CCC2=CC=C(C=C2)F)C |
| PubChem CID | 24726190 |
| Molecular Weight | 256.32 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Linear 1,3-diarylpropanoids |
| Subclass | Chalcones and dihydrochalcones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Retro-dihydrochalcones |
| Alternative Parents | Alkyl-phenylketones Butyrophenones m-Xylenes Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - M-xylene - Xylene - Aryl alkyl ketone - Aryl ketone - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ketone - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. |
| External Descriptors | Not available |
| Molecular Weight | 256.310 g/mol |
|---|---|
| XLogP3 | 4.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 256.126 Da |
| Monoisotopic Mass | 256.126 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 284.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
